1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

C17H25Cl2N3O2 — CID 119720775

IUPAC1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-19-8-2-3-16(22)20-9-11-21(12-10-20)17(23)13-14-4-6-15(18)7-5-14;/h4-7,19H,2-3,8-13H2,1H3;1H
InChIKeyJIRGABNMWMROSS-UHFFFAOYSA-N
MW374.31 g/mol
LogP1.97
Rot. Bonds6

About 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride

1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (PubChem CID 119720775) has the molecular formula C17H25Cl2N3O2 and a molecular weight of 374.31 g/mol. Its IUPAC name is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
PubChem CID119720775
Molecular FormulaC17H25Cl2N3O2
Molecular Weight374.31 g/mol
Exact Mass373.13
IUPAC Name1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
SMILESCNCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.Cl
InChIInChI=1S/C17H24ClN3O2.ClH/c1-19-8-2-3-16(22)20-9-11-21(12-10-20)17(23)13-14-4-6-15(18)7-5-14;/h4-7,19H,2-3,8-13H2,1H3;1H
InChIKeyJIRGABNMWMROSS-UHFFFAOYSA-N
XLogP1.97
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[4-[1-(4-chlorophenyl)ethyl]piperazin-1-yl]-4-(methylamino)butan-1-one;dihydrochloride
CID 119894437
1-[4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119754849
2-(4-chlorophenyl)-1-[4-(methylamino)piperidin-1-yl]ethanone;hydrochloride
CID 119563636
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119703804
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2,6-dimethylphenoxy)butan-1-one
CID 108569040
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(2-methylphenoxy)butan-1-one
CID 108569163
3-amino-1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119720809
N-tert-butyl-4-[2-(4-chlorophenyl)acetyl]piperazine-1-carboxamide
CID 110810778
1-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119747837
4-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]butanoic acid
CID 119134742
1-[4-(benzenesulfonyl)piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride
CID 119678284
3-(4-chlorophenyl)-1-[4-[3-(4-chlorophenyl)propanoyl]piperazin-1-yl]propan-1-one
CID 108536940

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The IUPAC name of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride (CID 119720775) is 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride.
What is the SMILES notation for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The canonical SMILES for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is CNCCCC(=O)N1CCN(C(=O)Cc2ccc(Cl)cc2)CC1.Cl.
What is the InChIKey of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
The InChIKey is JIRGABNMWMROSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O2.ClH/c1-19-8-2-3-16(22)20-9-11-21(12-10-20)17(23)13-14-4-6-15(18)7-5-14;/h4-7,19H,2-3,8-13H2,1H3;1H.
What are the key properties of 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride?
1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride has a molecular weight of 374.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]-4-(methylamino)butan-1-one;hydrochloride is sourced from PubChem (CID 119720775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).